[(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C33H37F5N4O6 — CID 73437800

IUPAC[(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCOCCOc1ccc([C@@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H37F5N4O6/c1-45-12-13-46-25-8-4-22(5-9-25)28(21-2-6-23(34)7-3-21)14-31(43)42-30-17-39-16-29(35)27(30)11-10-26-15-40-24(18-47-26)19-48-32(44)41-20-33(36,37)38/h2-9,16-17,24,26,28,40H,10-15,18-20H2,1H3,(H,41,44)(H,42,43)/t24-,26+,28-/m0/s1
InChIKeySYZSUXKGOTUMEY-YIOBJHAYSA-N
MW680.67 g/mol
LogP5.12
Rot. Bonds15

About [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73437800) has the molecular formula C33H37F5N4O6 and a molecular weight of 680.67 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73437800
Molecular FormulaC33H37F5N4O6
Molecular Weight680.67 g/mol
Exact Mass680.26
IUPAC Name[(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCOCCOc1ccc([C@@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H37F5N4O6/c1-45-12-13-46-25-8-4-22(5-9-25)28(21-2-6-23(34)7-3-21)14-31(43)42-30-17-39-16-29(35)27(30)11-10-26-15-40-24(18-47-26)19-48-32(44)41-20-33(36,37)38/h2-9,16-17,24,26,28,40H,10-15,18-20H2,1H3,(H,41,44)(H,42,43)/t24-,26+,28-/m0/s1
InChIKeySYZSUXKGOTUMEY-YIOBJHAYSA-N
XLogP5.12
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73437800) is [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is COCCOc1ccc([C@@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is SYZSUXKGOTUMEY-YIOBJHAYSA-N. The full InChI is InChI=1S/C33H37F5N4O6/c1-45-12-13-46-25-8-4-22(5-9-25)28(21-2-6-23(34)7-3-21)14-31(43)42-30-17-39-16-29(35)27(30)11-10-26-15-40-24(18-47-26)19-48-32(44)41-20-33(36,37)38/h2-9,16-17,24,26,28,40H,10-15,18-20H2,1H3,(H,41,44)(H,42,43)/t24-,26+,28-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 680.67 g/mol, XLogP of 5.12, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-[4-(2-methoxyethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73437800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).